Openhyphen;Shell Orthogonal Molecular Orbital Theory

摘要

Computationally convenient formulas are derived for the matrix elements of the identity and of onehyphen; and twohyphen;electron operators, for openhyphen;shell spinhyphen;projected wavefunctions built from orthogonal spatial orbitals. These formulas explicitly show the coefficients of the onehyphen; and twohyphen;electron integrals involved, and are not much more complicated than the closedhyphen;shell formulas in common use. Results are presented in tabular from for all types of configuration pairs possessing nonzero matrix elements, and examples of the use of the formalism are given. These results should facilitate the development of openhyphen;shell extended Hartreemdash;Fock theory.